2-氟-5-硝基苯磺酰氯 | 713-21-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 2-氟-5-硝基苯磺酰氯
• 中文别名: 二氟-5-氯硝基苯
• 英文名称: 2-fluoro-5-nitrobenzenesulfonyl chloride
• 英文别名: 2-fluoro-5-nitrobenzene-1-sulfonyl chloride
• CAS: 713-21-3
• 化学式: C₆H₃ClFNO₄S
• mdl: MFCD08443561
• 分子量: 239.612
• InChiKey: VQHGELUKJYOETQ-UHFFFAOYSA-N

物化性质

• 沸点：
  332.4±27.0 °C(Predicted)
• 密度：
  1.685±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  14
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  88.3
• 氢给体数：
  0
• 氢受体数：
  5

安全信息

• 包装等级：
  III
• 危险类别：
  8
• 危险性防范说明：
  P260,P280,P303+P361+P353,P301+P330+P331,P304+P340+P310,P305+P351+P338+P310
• 危险品运输编号：
  3265
• 危险性描述：
  H314
• 储存条件：
  存储条件为2-8°C，并需保存在惰性气体中。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-Fluoro-5-nitrobenzenesulfonyl chloride
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

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Section 3. Composition/information on ingredients.
Ingredient name: 2-Fluoro-5-nitrobenzenesulfonyl chloride
CAS number: 713-21-3

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Section 4. First aid measures
Skin contact: Immediately wash skin with copious amounts of water for at least 15 minutes while removing
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact: Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation: Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

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Section 5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

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Section 6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution: Wear approved mask/respirator
Hand precaution: Wear suitable gloves/gauntlets
Skin protection: Wear suitable protective clothing
Eye protection: Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

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Section 7. Handling and storage
Handling: This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Store in closed vessels.
Storage:

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Section 8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

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Section 9. Physical and chemical properties
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C6H3ClFNO4S
Molecular weight: 239.6

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Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, nitrogen oxides, hydrogen chloride, hydrogen fluoride, sulfur
oxides.

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

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Section 14. Transportation information
Non-harzardous for air and ground transportation.

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Section 15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  2-氟-5-硝基苯磺酰氯 在 氢溴酸 、 溶剂黄146 、 苯酚 作用下， 反应 24.0h， 以82%的产率得到1,2-bis(2-fluoro-5-nitrophenyl)disulfane
  参考文献：
  名称：

  制备第一个邻位取代的五氟硫烷基苯

  摘要：

  实现了第一邻位取代的五氟硫烷基苯的制备。一系列在二硫键部分邻有不同取代基的芳族二硫键的氧化氟化作用（AgF 2）仅产生一个邻位取代的SF 5-苯，即1-氟-4-硝基-2-五氟硫基苯。通过亲核取代反应，该化合物已被转化为多种其他邻位取代的SF 5-苯。

  DOI：

  10.1016/s0022-1139(01)00514-0
• 作为产物：
  描述：

  对氟硝基苯 在 氯磺酸 作用下， 反应 72.0h， 以60%的产率得到2-氟-5-硝基苯磺酰氯
  参考文献：
  名称：

  高激酶选择性双苯胺基嘧啶PAK1抑制剂的优化。

  摘要：

  I类p21激活的激酶（PAK）抑制剂在癌症进展中被认为是重要的，但是实现高激酶选择性一直是具有挑战性的。通过基于结构的药物设计，鉴定并优化了双苯胺基嘧啶PAK1抑制剂，以提高PAK1效力并实现高激酶选择性，从而获得了体外探针化合物AZ13705339（18）。亲脂性降低至更低的清除率提供了AZ13711265（14）作为体内探针化合物，可在小鼠中口服。此类探针将允许进一​​步研究PAK1生物学。

  DOI：

  10.1021/acsmedchemlett.6b00322

文献信息

• [EN] COMPOUNDS ACTIVE TOWARDS BROMODOMAINS<br/>[FR] COMPOSÉS ACTIFS ENVERS DES BROMODOMAINES
  申请人：NUEVOLUTION AS

  公开号：WO2016016316A1

  公开（公告）日：2016-02-04

  Disclosed are compounds towards bromodomains, pharmaceutical compositions containing the compounds and use of the compounds in therapy.

  揭示了针对溴结构域的化合物，含有这些化合物的药物组合物以及这些化合物在治疗中的用途。
• NOVEL MORPHOLINE DERIVATIVE OR SALT THEREOF
  申请人：FUJIFILM Corporation

  公开号：US20160168139A1

  公开（公告）日：2016-06-16

  There is provided a morpholine derivative represented by General Formula [1A] or a salt thereof. (In the formula, a ring A represents a ring represented by General Formula [I]; * represents a bonding position; Z 2 represents CH or the like; Z 1 represents CR 6 or the like; R 6 represents a hydrogen atom or the like; X 1 represents CHR 7 or the like; R 7 represents a hydrogen atom or the like; X 2 represents CH 2 or the like; R 1 and R 2 are the same as or different from each other, and each of R 1 and R 2 represents a hydrogen atom or the like; R 3 , R 4 , and R 5 are the same as or different from each other, and each of R 3 , R 4 , and R 5 represents a hydrogen atom, NR a R b , or the like; and each of R a and R b represents a hydrogen atom, a C 1-8 alkyl group which may have a substituent, or the like.)

  提供一种由通用式[1A]表示的吗啉衍生物或其盐。 （在该式中，环A代表由通用式[I]表示的环；*代表连接位置；Z 2 代表CH或类似物；Z 1 代表CR 6 或类似物；R 6 代表氢原子或类似物；X 1 代表CHR 7 或类似物；R 7 代表氢原子或类似物；X 2 代表CH 2 或类似物；R 1 和R 2 相同或不同，且R 1 和R 2 中的每一个代表氢原子或类似物；R 3 ，R 4 和R 5 相同或不同，且R 3 ，R 4 和R 5 中的每一个代表氢原子，NR a R b 或类似物；R a 和R b 中的每一个代表氢原子，可能具有取代基的C 1-8 烷基基团，或类似物。）
• [EN] PYRAZOLO[1,5-A]PYRIDINES AND THEIR USE IN CANCER THERAPY<br/>[FR] PYRAZOLO[1,5-A]PYRIDINES ET LEUR UTILISATION EN CANCÉROTHÉRAPIE
  申请人：AUCKLAND UNISERVICES LTD

  公开号：WO2009008748A1

  公开（公告）日：2009-01-15

  Pyrazolo[1,5-a]pyridines are described, including methods for their preparation, and their use as agents or drugs for cancer therapy, both alone or in combination with radiation and/or other anticancer drugs.

  Pyrazolo[1,5-a]吡啶类化合物被描述，包括它们的制备方法，以及它们作为抗癌治疗药物或药剂的用途，无论是单独使用还是与放疗和/或其他抗癌药物联合使用。
• Novel pyrazolo[1,5- a ]pyridines with improved aqueous solubility as p110α-selective PI3 kinase inhibitors
  作者：Jackie D. Kendall、Anna C. Giddens、Kit Yee Tsang、Elaine S. Marshall、Claire L. Lill、Woo-Jeong Lee、Sharada Kolekar、Mindy Chao、Alisha Malik、Shuqiao Yu、Claire Chaussade、Christina Buchanan、Stephen M.F. Jamieson、Gordon W. Rewcastle、Bruce C. Baguley、William A. Denny、Peter R. Shepherd

  DOI：10.1016/j.bmcl.2016.11.078

  日期：2017.1

  As part of our investigation into pyrazolo[1,5-a]pyridines as novel p110α selective PI3 kinase inhibitors, we report a range of analogues with improved aqueous solubility by the addition of a basic amine. The compounds demonstrated comparable p110α potency and selectivity to earlier compounds but with up to 1000× greater aqueous solubility, as the hydrochloride salts. The compounds also displayed good

  作为对吡唑并[1,5- a ]吡啶作为新型p110α选择性PI3激酶抑制剂的研究的一部分，我们报道了一系列通过添加碱性胺而具有改善的水溶性的类似物。与盐酸盐相比，该化合物表现出与早期化合物相当的p110α效能和选择性，但水溶性最高增加了1000倍。该化合物在PI3激酶活性的细胞测定中也显示出良好的活性。
• GLYCOSIDE DERIVATIVES AND USES THEREOF
  申请人：Palle P. Venkata

  公开号：US20110230403A1

  公开（公告）日：2011-09-22

  The present invention relates to compounds of formula I and pharmaceutically acceptable salts, to formulations and uses of the compounds of formula (I) in the treatment of metabolic disorders.

  本发明涉及公式I的化合物和药用盐，以及公式（I）化合物在治疗代谢紊乱中的配方和用途。